4-borono-2,6-difluorobenzoic acid

C7H5BF2O4 — CID 57497263

IUPAC4-borono-2,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)cc(B(O)O)cc1F
InChIInChI=1S/C7H5BF2O4/c9-4-1-3(8(13)14)2-5(10)6(4)7(11)12/h1-2,13-14H,(H,11,12)
InChIKeyAWIXNRNZROUJQB-UHFFFAOYSA-N
MW201.92 g/mol
LogP-0.66
Rot. Bonds2

About 4-borono-2,6-difluorobenzoic acid

4-borono-2,6-difluorobenzoic acid (PubChem CID 57497263) has the molecular formula C7H5BF2O4 and a molecular weight of 201.92 g/mol. Its IUPAC name is 4-borono-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name4-borono-2,6-difluorobenzoic acid
PubChem CID57497263
Molecular FormulaC7H5BF2O4
Molecular Weight201.92 g/mol
Exact Mass202.02
IUPAC Name4-borono-2,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)cc(B(O)O)cc1F
InChIInChI=1S/C7H5BF2O4/c9-4-1-3(8(13)14)2-5(10)6(4)7(11)12/h1-2,13-14H,(H,11,12)
InChIKeyAWIXNRNZROUJQB-UHFFFAOYSA-N
XLogP-0.66
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.92
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(5-fluoro-6-oxo-1H-pyridin-3-yl)boronic acid
CID 57415706
(2S)-2-amino-3-(4-borono-2,6-difluorophenyl)-2-methylpropanoic acid
CID 166544620
4-(2-aminoacetyl)-2,6-difluorobenzoic acid
CID 117306137
(3-amino-4,5-difluorophenyl)boronic acid
CID 44754741
2,6-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid
CID 129386894
2,6-difluoro-4-(propan-2-ylamino)benzoic acid
CID 127018732
2,6-difluoro-4-(2-fluorophenyl)benzoic acid
CID 46312128
2-carboxy-3,4,6-trifluorophenolate
CID 164845116
2,4-difluoro-6-methylbenzoic acid
CID 119005612
4-bromo-2,3,6-trifluorobenzoic acid
CID 59889044
2,6-dibromo-3,5-difluorobenzoic acid
CID 119014383
(3,4-difluoro-5-pyrrolidin-1-ylphenyl)boronic acid
CID 91759142

Frequently Asked Questions

What is the IUPAC name of 4-borono-2,6-difluorobenzoic acid?
The IUPAC name of 4-borono-2,6-difluorobenzoic acid (CID 57497263) is 4-borono-2,6-difluorobenzoic acid.
What is the SMILES notation for 4-borono-2,6-difluorobenzoic acid?
The canonical SMILES for 4-borono-2,6-difluorobenzoic acid is O=C(O)c1c(F)cc(B(O)O)cc1F.
What is the InChIKey of 4-borono-2,6-difluorobenzoic acid?
The InChIKey is AWIXNRNZROUJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BF2O4/c9-4-1-3(8(13)14)2-5(10)6(4)7(11)12/h1-2,13-14H,(H,11,12).
What are the key properties of 4-borono-2,6-difluorobenzoic acid?
4-borono-2,6-difluorobenzoic acid has a molecular weight of 201.92 g/mol, XLogP of -0.66, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-borono-2,6-difluorobenzoic acid is sourced from PubChem (CID 57497263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).